(3aS,4S,9bR)-4-(3-chlorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C18H15ClN2O2 — CID 7304901

IUPAC(3aS,4S,9bR)-4-(3-chlorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESO=[N+]([O-])c1cccc2c1N[C@H](c1cccc(Cl)c1)[C@H]1CC=C[C@@H]21
InChIInChI=1S/C18H15ClN2O2/c19-12-5-1-4-11(10-12)17-14-7-2-6-13(14)15-8-3-9-16(21(22)23)18(15)20-17/h1-6,8-10,13-14,17,20H,7H2/t13-,14+,17-/m1/s1
InChIKeyQOIJPAQWTJOHSL-JKIFEVAISA-N
MW326.78 g/mol
LogP5.07
Rot. Bonds2

About (3aS,4S,9bR)-4-(3-chlorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4S,9bR)-4-(3-chlorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 7304901) has the molecular formula C18H15ClN2O2 and a molecular weight of 326.78 g/mol. Its IUPAC name is (3aS,4S,9bR)-4-(3-chlorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4S,9bR)-4-(3-chlorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID7304901
Molecular FormulaC18H15ClN2O2
Molecular Weight326.78 g/mol
Exact Mass326.08
IUPAC Name(3aS,4S,9bR)-4-(3-chlorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESO=[N+]([O-])c1cccc2c1N[C@H](c1cccc(Cl)c1)[C@H]1CC=C[C@@H]21
InChIInChI=1S/C18H15ClN2O2/c19-12-5-1-4-11(10-12)17-14-7-2-6-13(14)15-8-3-9-16(21(22)23)18(15)20-17/h1-6,8-10,13-14,17,20H,7H2/t13-,14+,17-/m1/s1
InChIKeyQOIJPAQWTJOHSL-JKIFEVAISA-N
XLogP5.07
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.78
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3aS,4R,9bS)-4-(4-chloro-3-nitrophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40656441
(3aS,4R,9bS)-4-(3-bromophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 51414758
(3aR,4S,9bR)-4-(3-bromophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 28947180
(3aR,4R,9bR)-4-(2,4-dichlorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7390434
6-chloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17240124
(3aS,4R,9bS)-6-chloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 26100240
(3aR,4S,9bR)-4-(4-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7329863
(3aR,4S,9bS)-6-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11878410
(3aS,4R,9bR)-8-chloro-6-nitro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 22193815
(4S)-4-(3-chlorophenyl)-6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21215835
(3aS,4R,9bS)-6-bromo-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40656412
(3aR,4R,9bS)-4-(4-chloro-3-nitrophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 26100430

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bR)-4-(3-chlorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4S,9bR)-4-(3-chlorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 7304901) is (3aS,4S,9bR)-4-(3-chlorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4S,9bR)-4-(3-chlorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4S,9bR)-4-(3-chlorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is O=[N+]([O-])c1cccc2c1N[C@H](c1cccc(Cl)c1)[C@H]1CC=C[C@@H]21.
What is the InChIKey of (3aS,4S,9bR)-4-(3-chlorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is QOIJPAQWTJOHSL-JKIFEVAISA-N. The full InChI is InChI=1S/C18H15ClN2O2/c19-12-5-1-4-11(10-12)17-14-7-2-6-13(14)15-8-3-9-16(21(22)23)18(15)20-17/h1-6,8-10,13-14,17,20H,7H2/t13-,14+,17-/m1/s1.
What are the key properties of (3aS,4S,9bR)-4-(3-chlorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4S,9bR)-4-(3-chlorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 326.78 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bR)-4-(3-chlorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 7304901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).